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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²A₁

	hartrees
Energy at 0K	-2601.217879
Energy at 298.15K	-2601.221684
HF Energy	-2601.217879
Nuclear repulsion energy	80.669274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3047	4.65
2	A'	1432	1360	17.92
3	A'	740	703	18.21
4	A'	257	244	110.03
5	A"	3364	3194	0.01
6	A"	952	904	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.485	0.000
Br2	-0.000	-0.368	0.000
H3	0.000	1.992	0.952
H4	0.000	1.992	-0.952

	C1	Br2	H3	H4
C1		1.8536	1.0788	1.0788
Br2	1.8536		2.5456	2.5456
H3	1.0788	2.5456		1.9042
H4	1.0788	2.5456	1.9042

All results from a given calculation for CH₂Br (bromomethyl radical)

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2601.217851
Energy at 298.15K
HF Energy	-2601.217851
Nuclear repulsion energy	80.652364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3207	3046	4.65	98.13	0.12	0.21
2	A₁	1431	1359	17.91	3.17	0.61	0.76
3	A₁	734	697	18.28	7.16	0.25	0.40
4	B₁	258	245	110.05	0.37	0.75	0.86
5	B₂	3363	3193	0.01	54.39	0.75	0.86
6	B₂	951	903	3.25	4.64	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.486
Br2	0.000	0.369
H3	0.952	-1.993
H4	-0.952	-1.993

	C1	Br2	H3	H4
C1		1.8540	1.0788	1.0788
Br2	1.8540		2.5459	2.5459
H3	1.0788	2.5459		1.9042
H4	1.0788	2.5459	1.9042

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.048		Br2	C1	H4	118.048
H3	C1	H4	123.905

Number	Element	Mulliken
1	C	-0.484
2	Br	-0.013
3	H	0.248
4	H	0.248

	x	y	z	Total
	0.000	0.902	0.000	0.902
CHELPG
AIM
ESP

<r²>	42.483
(<r²>)^1/2	6.518

All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Br (bromomethyl radical)